Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.98 9 43.0 1.64 28 30.8 0.38 44 681.3 30.06 2 51.99 9 50.7 1.65 30 33.6 0.49 42 562.6 28.04 3 52.99 6 47.0 1.67 35 37.3 0.51 42 608.4 39.63 4 53.69 4 40.5 2.30 32 36.6 0.63 39 716.1 44.06 5 54.83 7 48.6 1.65 40 41.5 0.53 48 691.5 33.56 6 54.95 10 51.3 1.67 35 36.1 0.53 46 611.1 30.98 7 55.80 7 48.1 2.01 48 43.4 0.48 50 685.9 34.81 8 57.41 10 53.6 1.55 36 37.5 0.47 40 593.2 39.53 9 57.78 6 43.4 1.58 35 34.7 0.51 36 719.2 41.30 10 57.83 13 44.1 1.35 34 36.1 0.41 41 690.7 44.88 11 58.47 6 52.2 1.70 42 43.1 0.55 48 704.3 33.81 12 59.16 9 49.3 1.70 31 36.1 0.57 43 723.4 36.73 13 59.53 6 44.5 1.64 34 34.7 0.49 37 747.8 58.21 14 60.18 12 51.3 1.60 39 38.3 0.45 48 707.9 30.58 15 60.35 8 51.6 1.66 42 42.5 0.48 40 582.0 44.18 16 60.61 8 54.4 1.69 49 45.0 0.46 40 658.9 31.84 17 62.02 12 47.5 1.65 44 35.3 0.56 46 761.8 48.87 18 63.18 11 55.7 1.73 37 39.3 0.53 45 686.1 37.32 19 64.71 6 54.5 1.54 53 47.0 0.58 44 690.2 42.15 20 66.28 10 58.2 1.73 60 49.3 0.63 42 592.4 38.98 Ave 58.14 8 49.5 1.69 39 38.9 0.51 43 670.7 38.48 +/- 4.07 2 4.6 0.18 8 4.7 0.06 4 57.0 7.19 Min 50.98 4 40.5 1.35 28 30.8 0.38 36 562.6 28.04 Max 66.28 13 58.2 2.30 60 49.3 0.63 50 761.8 58.21 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ILE 101 - HN ALA 103 3.40 20 1.63 2.01 ++++++*+++++++++++++ # peak 57 # SUP 2.58 HA ILE 100 - HN ALA 103 # SUP 1.31 HA VAL 99 - HN ALA 103 # SUP 0.28 HA PRO 86 - HN ALA 103 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.50 7 0.75 1.36 + + + +++ * # peak 71 # SUP 1.57 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HA THR 95 - HN VAL 105 3.47 17 1.09 1.41 +++ *++++++ +++++++ # peak 555 # SUP 2.70 HN VAL 94 - HA THR 95 # SUP 2.00 HA SER 88 - HN VAL 105 # SUP 0.48 HA ASN 57 - HN VAL 105 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.50 7 0.66 1.46 +++ + * ++ # peak 919 # SUP 1.39 HN GLY 30 - HN SER 69 # SUP 0.02 HN GLY 30 - HN LYS+ 60 # SUP 0.02 HN GLY 30 - HN ASN 57 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.40 11 0.91 1.65 +*+ + + +++ + ++ # peak 1171 # SUP 1.72 HN THR 46 - HD2 PRO 52 # SUP 0.02 HA SER 27 - HN THR 46 # SUP 0.02 Angle PSI ILE 19 124.00 144.00 7 4.64 19.98 + +* + +++ Angle PHI PHE 21 237.00 261.00 10 5.15 16.40 ++* ++ + ++ ++ Angle PSI PHE 21 106.00 132.00 10 6.22 21.57 + + ++ ++ + +*+ Angle PHI ARG+ 22 225.00 267.00 10 5.55 14.28 + ++++++ ++ * Angle PSI ARG+ 22 107.00 141.00 11 6.23 16.06 ++ +* ++ ++ ++ + Angle PHI ASP- 28 210.00 256.00 8 5.59 29.61 + ++ +* + ++ Angle PSI ASP- 28 127.00 157.00 9 7.51 44.88 + +++ ++* + + Angle PHI ILE 29 214.00 268.00 7 4.22 27.43 ++ + + *+ + Angle PSI ILE 29 109.00 149.00 6 4.70 29.95 ++ * + + + Angle PHI LYS+ 32 205.00 253.00 10 5.27 16.92 +*++ + + ++++ Angle PSI LYS+ 32 137.00 157.00 11 6.96 17.54 ++ +++ + + +++* Angle PHI ALA 33 246.00 278.00 14 8.52 22.35 +++++ + + +++++*+ Angle PSI ALA 33 120.00 148.00 7 4.84 18.25 ++ + ++ * + Angle PSI SER 41 309.00 329.00 6 3.51 13.61 ++ * + + + Angle PHI ALA 42 282.00 302.00 6 3.37 12.32 + + *+ + + Angle PSI LEU 43 314.00 338.00 10 6.61 27.81 + +++ +++ + *+ Angle PSI LYS+ 44 314.00 10.00 9 7.05 32.46 + + ++ ++++ * Angle PHI GLU- 45 283.00 303.00 9 5.88 19.32 + ++ ++ *++ + Angle PSI GLU- 45 311.00 337.00 12 10.34 26.44 + +* +++ + +++++ Angle PHI THR 46 286.00 306.00 14 8.59 20.81 ++*++++ ++++ + + + Angle PSI THR 46 307.00 333.00 7 3.65 9.28 + + * + + + + Angle PHI VAL 47 286.00 306.00 11 8.05 25.85 + ++ + * ++ ++ ++ Angle PSI VAL 47 304.00 324.00 8 6.47 28.94 ++ * ++++ + Angle PHI ILE 48 291.00 311.00 13 9.45 26.36 +++ *+++ + ++ +++ Angle PSI ILE 48 308.00 328.00 10 4.58 24.04 *+ ++ + ++ + ++ Angle PSI TRP 51 110.00 138.00 14 11.05 39.63 *+++++++++ ++ + + Angle PHI ARG+ 53 285.00 305.00 8 5.29 15.62 * + + + + + ++ Angle PSI ARG+ 53 314.00 334.00 16 15.21 38.07 + ++++++* +++++++ + Angle PHI GLU- 54 256.00 286.00 17 13.34 39.50 + ++++++*+++++ ++++ Angle PSI GLU- 54 331.00 13.00 8 4.74 15.46 * + + + + + + + Angle PHI THR 61 232.00 276.00 12 8.28 26.16 ++++ ++ ++ + +* + Angle PSI THR 61 147.00 175.00 7 6.42 58.21 + ++ ++* + Angle PHI VAL 62 289.00 309.00 9 5.68 16.17 ++ * ++ + ++ + Angle PSI VAL 62 316.00 336.00 8 4.55 16.27 + + + ++ ++ * Angle PSI VAL 65 92.00 130.00 13 15.72 39.41 ++ ++++ *++ +++ + Angle PHI LYS+ 66 235.00 281.00 13 11.17 29.99 + +++*+++++ +++ Angle PSI LYS+ 66 118.00 152.00 8 6.24 21.17 + +++ +* + + Angle PHI LEU 67 223.00 259.00 11 7.23 19.44 + ++ +++ ++ + + * Angle PSI LEU 67 135.00 155.00 15 10.06 24.16 + ++++ + +*++ +++++ Angle PHI ILE 68 227.00 253.00 11 7.53 25.09 ++ + + +*++ +++ Angle PSI ILE 68 110.00 146.00 8 5.83 24.20 ++ ++ * ++ + Angle PHI SER 69 218.00 274.00 7 5.09 24.53 ++ +++* + Angle PSI SER 69 110.00 134.00 9 4.85 15.52 + *+++++ + + Angle PHI THR 79 222.00 272.00 9 5.69 15.43 ++ + + + ++* + Angle PSI THR 79 148.00 174.00 9 7.54 28.27 * + +++ ++ ++ Angle PHI VAL 80 284.00 304.00 6 2.65 8.21 + + + ++* Angle PSI ARG+ 84 118.00 162.00 7 3.56 19.40 ++ ++ + * + Angle PHI SER 85 256.00 276.00 6 3.64 17.95 + + + * ++ Angle PSI SER 85 113.00 153.00 6 3.23 17.00 ++ ++ +* Angle PSI GLY 92 349.00 11.00 15 11.00 27.40 ++++ +*++ + ++++++ Angle PHI ALA 93 251.00 297.00 18 15.23 41.30 ++++++++* +++ ++++++ Angle PSI ALA 93 109.00 151.00 12 8.10 33.80 ++ ++ * ++ + +++ + Angle PHI VAL 94 245.00 279.00 14 11.10 30.17 + + ++*+++ + +++++ Angle PSI VAL 94 119.00 147.00 12 6.39 19.34 ++ ++*++ +++ ++ Angle PSI THR 95 113.00 139.00 9 6.80 24.28 + + +*++ + + + Angle PHI THR 96 246.00 294.00 8 6.84 39.53 +++ * + + ++ Angle PSI THR 96 116.00 146.00 17 16.61 44.18 + +++++ ++++++*+++ + Angle PHI MET 97 248.00 292.00 16 14.68 31.44 +++*++ +++++++++ + Angle PSI MET 97 120.00 166.00 12 10.84 33.56 + * +++++ ++ +++ Angle PHI HIS+ 98 248.00 288.00 11 7.52 23.24 ++ * ++ ++ + +++ Angle PSI HIS+ 98 121.00 149.00 17 22.83 48.87 +++++++ ++ +++++* ++ Angle PHI VAL 99 242.00 268.00 19 18.03 37.03 ++++++++++++++++*+ + Angle PSI VAL 99 121.00 143.00 14 13.26 42.15 ++ + + ++ ++++ ++*+ Angle PHI ILE 100 227.00 273.00 10 8.81 30.13 + ++ ++ ++ + +* Angle PSI ILE 100 113.00 143.00 14 14.42 34.83 + +++++ ++*+++++ Angle PHI ILE 101 252.00 274.00 15 13.81 29.65 + ++++++ + *+++++ + Angle PSI ILE 101 107.00 131.00 11 9.33 35.60 + ++++ + ++ *++ Angle PHI GLN 102 231.00 287.00 7 6.38 29.75 + + + ++ *+ Angle PSI GLN 102 122.00 152.00 20 28.64 39.97 +++++++++*++++++++++ Angle PHI THR 106 251.00 289.00 6 3.08 11.03 ++ + * + + 5 violated distance constraints. 70 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.10 +/- 1.16 A (5.38..9.19 A) Average heavy atom RMSD to mean : 7.71 +/- 1.21 A (6.09..10.31 A)